4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine

C20H25FN6O4 — CID 71055801

IUPAC4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine
SMILESCC1=C2C(Oc3ccc([N+](=O)[O-])cc3F)=NC=NN2CC1OCCN1CCN(C)CC1
InChIInChI=1S/C20H25FN6O4/c1-14-18(30-10-9-25-7-5-24(2)6-8-25)12-26-19(14)20(22-13-23-26)31-17-4-3-15(27(28)29)11-16(17)21/h3-4,11,13,18H,5-10,12H2,1-2H3
InChIKeyPCRUWFXLHVGGMX-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.69
Rot. Bonds6

About 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine

4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine (PubChem CID 71055801) has the molecular formula C20H25FN6O4 and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine
PubChem CID71055801
Molecular FormulaC20H25FN6O4
Molecular Weight432.46 g/mol
Exact Mass432.19
IUPAC Name4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine
SMILESCC1=C2C(Oc3ccc([N+](=O)[O-])cc3F)=NC=NN2CC1OCCN1CCN(C)CC1
InChIInChI=1S/C20H25FN6O4/c1-14-18(30-10-9-25-7-5-24(2)6-8-25)12-26-19(14)20(22-13-23-26)31-17-4-3-15(27(28)29)11-16(17)21/h3-4,11,13,18H,5-10,12H2,1-2H3
InChIKeyPCRUWFXLHVGGMX-UHFFFAOYSA-N
XLogP1.69
TPSA96.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine (CID 71055801) is 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine is CC1=C2C(Oc3ccc([N+](=O)[O-])cc3F)=NC=NN2CC1OCCN1CCN(C)CC1.
What is the InChIKey of 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is PCRUWFXLHVGGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O4/c1-14-18(30-10-9-25-7-5-24(2)6-8-25)12-26-19(14)20(22-13-23-26)31-17-4-3-15(27(28)29)11-16(17)21/h3-4,11,13,18H,5-10,12H2,1-2H3.
What are the key properties of 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine?
4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 432.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitrophenoxy)-5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 71055801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).